#------------------------------------------------------------------------------
#$Date: 2026-04-11 01:31:29 +0200 (Sat 11 de Apr de 2026) $
#$Revision: 305514 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720868
loop_
_publ_author_name
'Grenda, Sabrina'
'Yairi, Haruki'
'Fujimoto, Torao'
'Fabelo, Oscar'
'Kibalin, Iurii'
'Claiser, Nicolas'
'Maurice, Rémi'
'Gukasov, Arsen'
'Canadillas-Delgado, Laura'
'Rodriguez-Velamazan, J Alberto'
'Jacquot, Jean-François'
'Mitsuhashi, Ryoji'
'Mikuriya, Masahiro'
'Handa, Makoto'
'Luneau, Dominique'
_publ_section_title
;
 The Electron and Spin Distributions and Magnetic Anisotropy in
 Mixed-Valent Diruthenium(V) Tetracarboxylates from Crystallography and
 Theory
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00342G
_journal_year                    2026
_chemical_formula_moiety         '2(C8 H14 Br O4 Ru), C16 H36 N'
_chemical_formula_sum            'C32 H64 Br2 N O8 Ru2'
_chemical_formula_weight         952.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2026-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-03-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.2620(10)
_cell_angle_beta                 95.2130(10)
_cell_angle_gamma                109.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   12.18040(10)
_cell_length_b                   12.57170(10)
_cell_length_c                   14.13050(10)
_cell_measurement_reflns_used    149058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.4380
_cell_measurement_theta_min      2.4430
_cell_volume                     1990.19(3)
_computing_data_collection
'CrysAlisPro system (CCD 40.82a 64-bit (release 26-06-2020))'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.728
_diffrn_reflns_theta_min         2.460
_exptl_absorpt_coefficient_mu    2.811
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         40844
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+0.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32305
_reflns_number_total             40844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00342g2.cif
_cod_data_source_block           toba021-3-mo(2)
_cod_database_code               7720868
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3-H3B
 1 with sigma of 0.1
 C4B-H4BB
 1 with sigma of 0.05
 C10-H10A
 1 with sigma of 0.02
3. Others
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H3B)=1-FVAR(1)
 Sof(H3AA)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C18A)=
 Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3AA,H3AB), C19(H19A,H19B), C18(H18A,H18B),
 C19A(H19C,H19D), C18A(H18C,H18D)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C20(H20D,H20E,H20F)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.10142(2) 0.53175(2) 1.00347(2) 0.01022(1) Uani 1 1 d . . . . .
Ru1B Ru 0.52838(2) -0.07537(2) 0.51486(2) 0.01015(1) Uani 1 1 d . . . . .
Br1B Br 0.59898(2) -0.24735(2) 0.54558(2) 0.01397(1) Uani 1 1 d . . . . .
Br1A Br 0.33512(2) 0.60125(2) 1.01864(2) 0.01550(1) Uani 1 1 d . . . . .
O1A O 0.08935(5) 0.62582(5) 0.90041(4) 0.01441(8) Uani 1 1 d . . . . .
O2A O -0.10702(5) 0.56629(5) 0.89508(4) 0.01382(8) Uani 1 1 d . . . . .
O3A O 0.08257(5) 0.39353(5) 0.90129(4) 0.01489(9) Uani 1 1 d . . . . .
O4A O -0.11400(5) 0.32957(5) 0.89594(4) 0.01444(8) Uani 1 1 d . . . . .
O1B O 0.56372(5) -0.00710(5) 0.65783(4) 0.01413(8) Uani 1 1 d . . . . .
O2B O 0.50730(5) 0.13886(5) 0.62965(4) 0.01412(8) Uani 1 1 d . . . . .
O3B O 0.69560(5) 0.01784(5) 0.49788(4) 0.01369(8) Uani 1 1 d . . . . .
O4B O 0.64008(5) 0.16337(5) 0.46661(4) 0.01366(8) Uani 1 1 d . . . . .
N1 N 0.48537(6) 0.51963(5) 0.74787(5) 0.01279(9) Uani 1 1 d . . . . .
C1A C -0.01144(6) 0.62703(6) 0.86983(5) 0.01326(10) Uani 1 1 d . . . . .
C1B C 0.54380(6) 0.08421(6) 0.68679(5) 0.01330(10) Uani 1 1 d . . . . .
C2A C -0.01801(7) 0.70518(7) 0.79981(6) 0.01745(12) Uani 1 1 d . . . . .
H2AA H -0.0946(14) 0.7108(13) 0.7955(11) 0.021 Uiso 1 1 d . U . . .
H2AB H -0.0103(13) 0.6689(13) 0.7361(11) 0.021 Uiso 1 1 d . U . . .
C2B C 0.56532(8) 0.13124(8) 0.79366(6) 0.01807(12) Uani 1 1 d . . . . .
H2BA H 0.5120(14) 0.1741(13) 0.8052(11) 0.022 Uiso 1 1 d . U . . .
H2BB H 0.6438(14) 0.1879(13) 0.8062(11) 0.022 Uiso 1 1 d . U . . .
C3A C 0.07719(9) 0.82498(8) 0.83016(8) 0.02248(15) Uani 1 1 d . . . . .
H3AC H 0.1541(15) 0.8179(14) 0.8324(12) 0.027 Uiso 1 1 d . U . . .
H3AD H 0.0675(14) 0.8698(14) 0.7821(12) 0.027 Uiso 1 1 d . U . . .
C3B C 0.54660(9) 0.03866(9) 0.85597(7) 0.02322(16) Uani 1 1 d . . . . .
H3BA H 0.6005(15) -0.0017(14) 0.8438(12) 0.028 Uiso 1 1 d . U . . .
H3BB H 0.5694(15) 0.0784(14) 0.9242(12) 0.028 Uiso 1 1 d . U . . .
C4A C 0.06717(15) 0.88695(10) 0.92770(11) 0.0370(3) Uani 1 1 d . . . . .
H4AA H -0.012(2) 0.8917(19) 0.9273(15) 0.056 Uiso 1 1 d . U . . .
H4AB H 0.132(2) 0.9632(19) 0.9449(15) 0.056 Uiso 1 1 d . U . . .
H4AC H 0.0805(19) 0.8481(19) 0.9800(16) 0.056 Uiso 1 1 d . U . . .
C4B C 0.41988(13) -0.04643(14) 0.83844(10) 0.0378(3) Uani 1 1 d D . . . .
H4BA H 0.4001(19) -0.0905(19) 0.7703(16) 0.057 Uiso 1 1 d . U . . .
H4BB H 0.366(2) -0.0130(19) 0.8490(16) 0.057 Uiso 1 1 d D U . . .
H4BC H 0.410(2) -0.0983(19) 0.8799(16) 0.057 Uiso 1 1 d . U . . .
C5A C -0.01990(7) 0.31842(6) 0.87186(6) 0.01455(11) Uani 1 1 d . . . . .
C5B C 0.71617(6) 0.11541(6) 0.47364(5) 0.01256(10) Uani 1 1 d . . . . .
C6B C 0.83609(6) 0.17547(7) 0.44689(6) 0.01482(11) Uani 1 1 d . . . . .
H6BA H 0.8517(13) 0.2573(12) 0.4551(10) 0.018 Uiso 1 1 d . U . . .
H6BB H 0.8303(13) 0.1504(12) 0.3794(10) 0.018 Uiso 1 1 d . U . . .
C7B C 0.93848(7) 0.15318(8) 0.49926(7) 0.01912(13) Uani 1 1 d . . . . .
H7BA H 0.9225(14) 0.0727(14) 0.4969(11) 0.023 Uiso 1 1 d . U . . .
H7BB H 0.9470(14) 0.1816(13) 0.5713(11) 0.023 Uiso 1 1 d . U . . .
C8B C 1.05293(8) 0.20863(10) 0.45991(8) 0.02450(17) Uani 1 1 d . . . . .
H8BA H 1.0438(16) 0.1741(16) 0.3912(13) 0.037 Uiso 1 1 d . U . . .
H8BB H 1.1176(16) 0.2002(15) 0.4921(13) 0.037 Uiso 1 1 d . U . . .
H8BC H 1.0701(16) 0.2889(16) 0.4669(13) 0.037 Uiso 1 1 d . U . . .
C1 C 0.56020(7) 0.60749(7) 0.83587(6) 0.01515(11) Uani 1 1 d . . . . .
H1A H 0.508060 0.620253 0.880554 0.018 Uiso 1 1 calc R U . . .
H1B H 0.611344 0.574701 0.867941 0.018 Uiso 1 1 calc R U . . .
C5 C 0.56028(7) 0.49353(7) 0.67392(5) 0.01397(10) Uani 1 1 d . . . . .
H5A H 0.5063(13) 0.4456(12) 0.6198(10) 0.017 Uiso 1 1 d . U . . .
H5B H 0.5970(13) 0.5638(12) 0.6549(10) 0.017 Uiso 1 1 d . U . . .
C6 C 0.64957(7) 0.44275(7) 0.70798(6) 0.01689(12) Uani 1 1 d . . . . .
H6A H 0.6118(13) 0.3694(13) 0.7192(11) 0.020 Uiso 1 1 d . U . . .
H6B H 0.6995(13) 0.4881(13) 0.7688(11) 0.020 Uiso 1 1 d . U . . .
C7 C 0.72679(8) 0.43560(8) 0.62919(7) 0.01943(13) Uani 1 1 d . . . . .
H7A H 0.6773(14) 0.3927(13) 0.5678(11) 0.023 Uiso 1 1 d . U . . .
H7B H 0.7681(14) 0.5128(14) 0.6186(11) 0.023 Uiso 1 1 d . U . . .
C8 C 0.81384(9) 0.37881(10) 0.65637(8) 0.02466(17) Uani 1 1 d . . . . .
H8A H 0.8671(16) 0.3816(16) 0.6098(13) 0.037 Uiso 1 1 d . U . . .
H8B H 0.7747(16) 0.2982(16) 0.6621(13) 0.037 Uiso 1 1 d . U . . .
H8C H 0.8645(16) 0.4186(15) 0.7185(13) 0.037 Uiso 1 1 d . U . . .
C9 C 0.41936(7) 0.41356(6) 0.78745(6) 0.01443(10) Uani 1 1 d . . . . .
H9A H 0.4784(13) 0.3896(12) 0.8180(10) 0.017 Uiso 1 1 d . U . . .
H9B H 0.3790(13) 0.4385(12) 0.8341(10) 0.017 Uiso 1 1 d . U . . .
C10 C 0.33402(8) 0.31333(7) 0.71315(6) 0.01794(12) Uani 1 1 d D . . . .
H10A H 0.3765(13) 0.2911(13) 0.6671(10) 0.022 Uiso 1 1 d D U . . .
H10B H 0.2749(14) 0.3339(13) 0.6808(11) 0.022 Uiso 1 1 d . U . . .
C11 C 0.27393(8) 0.21498(8) 0.76389(7) 0.01960(14) Uani 1 1 d . . . . .
H11A H 0.3331(14) 0.1955(13) 0.7980(11) 0.024 Uiso 1 1 d . U . . .
H11B H 0.2313(14) 0.2406(13) 0.8106(11) 0.024 Uiso 1 1 d . U . . .
C12 C 0.19147(10) 0.10901(8) 0.69289(10) 0.0287(2) Uani 1 1 d . . . . .
H12A H 0.2311(17) 0.0825(17) 0.6446(14) 0.043 Uiso 1 1 d . U . . .
H12B H 0.1251(18) 0.1261(17) 0.6593(14) 0.043 Uiso 1 1 d . U . . .
H12C H 0.1556(17) 0.0427(17) 0.7259(14) 0.043 Uiso 1 1 d . U . . .
C13 C 0.40107(7) 0.56380(7) 0.69489(6) 0.01472(11) Uani 1 1 d . . . . .
H13A H 0.3584(13) 0.5016(12) 0.6410(10) 0.018 Uiso 1 1 d . U . . .
H13B H 0.4500(13) 0.6252(13) 0.6679(10) 0.018 Uiso 1 1 d . U . . .
C14 C 0.31712(9) 0.59848(9) 0.75440(7) 0.02116(14) Uani 1 1 d . . . . .
H14A H 0.3580(14) 0.6604(14) 0.8012(11) 0.025 Uiso 1 1 d . U . . .
H14B H 0.2733(14) 0.5401(14) 0.7836(11) 0.025 Uiso 1 1 d . U . . .
C15 C 0.23028(9) 0.62931(9) 0.68837(8) 0.02238(15) Uani 1 1 d . . . . .
H15A H 0.1916(14) 0.6745(14) 0.7293(12) 0.027 Uiso 1 1 d . U . . .
H15B H 0.2736(14) 0.6800(14) 0.6513(12) 0.027 Uiso 1 1 d . U . . .
C16 C 0.13784(11) 0.52542(12) 0.62242(12) 0.0359(3) Uani 1 1 d . . . . .
H16A H 0.1723(19) 0.4841(19) 0.5769(15) 0.054 Uiso 1 1 d . U . . .
H16B H 0.080(2) 0.5471(19) 0.5856(15) 0.054 Uiso 1 1 d . U . . .
H16C H 0.096(2) 0.4752(19) 0.6600(15) 0.054 Uiso 1 1 d . U . . .
C2 C 0.63631(8) 0.72334(7) 0.81601(6) 0.01959(13) Uani 1 1 d . . . . .
H2A H 0.586770 0.757806 0.784046 0.024 Uiso 1 1 calc R U . . .
H2B H 0.691425 0.712838 0.773442 0.024 Uiso 1 1 calc R U . . .
C3 C 0.70433(14) 0.80300(10) 0.91086(8) 0.0396(3) Uani 1 1 d D . . . .
H3AA H 0.759796 0.770449 0.936406 0.047 Uiso 0.601(4) 1 calc R U P A 1
H3AB H 0.750803 0.875920 0.894866 0.047 Uiso 1 1 calc R U . A 1
C4 C 0.64426(18) 0.82805(16) 0.98718(14) 0.0285(4) Uani 0.601(4) 1 d . . P A 1
H4A H 0.594898 0.868424 0.966680 0.043 Uiso 0.601(4) 1 calc R U P A 1
H4B H 0.700763 0.875201 1.042196 0.043 Uiso 0.601(4) 1 calc R U P A 1
H4C H 0.596337 0.757537 1.004465 0.043 Uiso 0.601(4) 1 calc R U P A 1
C17 C 0.7545(3) 0.7654(2) 0.98354(18) 0.0265(6) Uani 0.399(4) 1 d . . P A 2
H17A H 0.812353 0.736399 0.960213 0.052(14) Uiso 0.399(4) 1 calc R . P A 2
H17B H 0.694419 0.705184 1.004451 0.040(12) Uiso 0.399(4) 1 calc R . P A 2
H17C H 0.791814 0.828263 1.036917 0.047(13) Uiso 0.399(4) 1 calc R . P A 2
H3B H 0.639(4) 0.823(4) 0.942(4) 0.029(11) Uiso 0.399(4) 1 d D . P A 2
C19 C -0.14733(8) 0.11580(8) 0.77958(8) 0.01886(19) Uani 0.876(3) 1 d . . P B 1
H19A H -0.195572 0.141873 0.736864 0.023 Uiso 0.876(3) 1 calc R U P B 1
H19B H -0.184684 0.102785 0.836768 0.023 Uiso 0.876(3) 1 calc R U P B 1
C18 C -0.02539(9) 0.20863(9) 0.80883(9) 0.01669(17) Uani 0.876(3) 1 d . . P B 1
H18A H 0.025401 0.176949 0.842818 0.020 Uiso 0.876(3) 1 calc R U P B 1
H18B H 0.006686 0.227706 0.750506 0.020 Uiso 0.876(3) 1 calc R U P B 1
C20 C -0.14124(9) 0.00295(7) 0.72847(7) 0.02177(15) Uani 1 1 d . . . . .
H20A H -0.104938 0.015421 0.671513 0.033 Uiso 0.876(3) 1 calc R U P B 1
H20B H -0.219645 -0.053441 0.710512 0.033 Uiso 0.876(3) 1 calc R U P B 1
H20C H -0.095324 -0.024155 0.771223 0.033 Uiso 0.876(3) 1 calc R U P B 1
H20D H -0.088922 0.014336 0.680911 0.033 Uiso 0.124(3) 1 calc R U P B 2
H20E H -0.217757 -0.001462 0.700239 0.033 Uiso 0.124(3) 1 calc R U P B 2
H20F H -0.147907 -0.067400 0.750593 0.033 Uiso 0.124(3) 1 calc R U P B 2
C19A C -0.0909(7) 0.1063(6) 0.8160(5) 0.0194(14) Uani 0.124(3) 1 d . . P B 2
H19C H -0.151885 0.104879 0.855986 0.023 Uiso 0.124(3) 1 calc R U P B 2
H19D H -0.025661 0.098150 0.855182 0.023 Uiso 0.124(3) 1 calc R U P B 2
C18A C -0.0484(7) 0.2214(6) 0.7820(6) 0.0150(11) Uani 0.124(3) 1 d . . P B 2
H18C H -0.109312 0.225679 0.735125 0.018 Uiso 0.124(3) 1 calc R U P B 2
H18D H 0.021608 0.229465 0.751744 0.018 Uiso 0.124(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru1A Ru1A Br1A 177.478(4) 2_567 . ?
O1A Ru1A Ru1A 89.520(16) . 2_567 ?
O1A Ru1A Br1A 92.929(16) . . ?
O1A Ru1A O2A 177.84(2) . 2_567 ?
O1A Ru1A O4A 87.81(3) . 2_567 ?
O2A Ru1A Ru1A 88.476(16) 2_567 2_567 ?
O2A Ru1A Br1A 89.084(16) 2_567 . ?
O2A Ru1A O4A 92.95(2) 2_567 2_567 ?
O3A Ru1A Ru1A 89.342(16) . 2_567 ?
O3A Ru1A Br1A 91.213(16) . . ?
O3A Ru1A O1A 91.13(3) . . ?
O3A Ru1A O2A 88.03(2) . 2_567 ?
O3A Ru1A O4A 177.77(2) . 2_567 ?
O4A Ru1A Ru1A 88.683(16) 2_567 2_567 ?
O4A Ru1A Br1A 90.805(16) 2_567 . ?
Ru1B Ru1B Br1B 178.212(4) 2_656 . ?
O1B Ru1B Ru1B 89.385(16) . 2_656 ?
O1B Ru1B Br1B 91.529(16) . . ?
O1B Ru1B O2B 178.09(2) . 2_656 ?
O1B Ru1B O3B 90.63(2) . . ?
O1B Ru1B O4B 88.41(2) . 2_656 ?
O2B Ru1B Ru1B 88.766(16) 2_656 2_656 ?
O2B Ru1B Br1B 90.307(16) 2_656 . ?
O2B Ru1B O4B 92.04(2) 2_656 2_656 ?
O3B Ru1B Ru1B 89.115(16) . 2_656 ?
O3B Ru1B Br1B 89.339(16) . . ?
O3B Ru1B O2B 88.86(2) . 2_656 ?
O3B Ru1B O4B 177.94(2) . 2_656 ?
O4B Ru1B Ru1B 89.056(16) 2_656 2_656 ?
O4B Ru1B Br1B 92.505(16) 2_656 . ?
C1A O1A Ru1A 118.57(5) . . ?
C1A O2A Ru1A 119.53(5) . 2_567 ?
C5A O3A Ru1A 118.89(5) . . ?
C5A O4A Ru1A 119.01(5) . 2_567 ?
C1B O1B Ru1B 119.19(5) . . ?
C1B O2B Ru1B 119.34(5) . 2_656 ?
C5B O3B Ru1B 118.93(5) . . ?
C5B O4B Ru1B 118.84(5) . 2_656 ?
C1 N1 C5 111.95(6) . . ?
C9 N1 C1 105.06(6) . . ?
C9 N1 C5 111.68(6) . . ?
C13 N1 C1 111.46(6) . . ?
C13 N1 C5 105.42(6) . . ?
C13 N1 C9 111.42(6) . . ?
O1A C1A O2A 123.74(7) . . ?
O1A C1A C2A 118.13(7) . . ?
O2A C1A C2A 118.13(7) . . ?
O1B C1B O2B 123.24(7) . . ?
O1B C1B C2B 118.71(7) . . ?
O2B C1B C2B 118.04(7) . . ?
C1A C2A H2AA 108.4(9) . . ?
C1A C2A H2AB 108.0(9) . . ?
C1A C2A C3A 112.40(7) . . ?
H2AA C2A H2AB 107.6(13) . . ?
C3A C2A H2AA 109.9(9) . . ?
C3A C2A H2AB 110.3(9) . . ?
C1B C2B H2BA 107.0(9) . . ?
C1B C2B H2BB 105.2(9) . . ?
C1B C2B C3B 113.59(7) . . ?
H2BA C2B H2BB 106.0(13) . . ?
C3B C2B H2BA 110.9(9) . . ?
C3B C2B H2BB 113.7(9) . . ?
C2A C3A H3AC 108.9(10) . . ?
C2A C3A H3AD 107.6(10) . . ?
H3AC C3A H3AD 109.9(14) . . ?
C4A C3A C2A 112.59(9) . . ?
C4A C3A H3AC 109.7(10) . . ?
C4A C3A H3AD 108.1(10) . . ?
C2B C3B H3BA 109.3(10) . . ?
C2B C3B H3BB 107.3(10) . . ?
H3BA C3B H3BB 106.5(14) . . ?
C4B C3B C2B 112.66(9) . . ?
C4B C3B H3BA 110.2(10) . . ?
C4B C3B H3BB 110.7(10) . . ?
C3A C4A H4AA 110.5(13) . . ?
C3A C4A H4AB 109.4(12) . . ?
C3A C4A H4AC 112.1(13) . . ?
H4AA C4A H4AB 113.3(18) . . ?
H4AA C4A H4AC 108.0(18) . . ?
H4AB C4A H4AC 103.3(18) . . ?
C3B C4B H4BA 109.8(13) . . ?
C3B C4B H4BB 113.6(15) . . ?
C3B C4B H4BC 110.7(14) . . ?
H4BA C4B H4BB 108.8(19) . . ?
H4BA C4B H4BC 108.3(18) . . ?
H4BB C4B H4BC 105.3(19) . . ?
O3A C5A O4A 123.78(7) . . ?
O3A C5A C18 116.06(7) . . ?
O3A C5A C18A 123.3(3) . . ?
O4A C5A C18 120.08(7) . . ?
O4A C5A C18A 110.8(3) . . ?
O3B C5B O4B 123.84(7) . . ?
O3B C5B C6B 118.16(6) . . ?
O4B C5B C6B 117.93(6) . . ?
C5B C6B H6BA 109.3(9) . . ?
C5B C6B H6BB 106.4(9) . . ?
C5B C6B C7B 115.79(7) . . ?
H6BA C6B H6BB 105.1(12) . . ?
C7B C6B H6BA 110.5(9) . . ?
C7B C6B H6BB 109.1(9) . . ?
C6B C7B H7BA 112.2(9) . . ?
C6B C7B H7BB 109.8(9) . . ?
C6B C7B C8B 111.26(7) . . ?
H7BA C7B H7BB 101.2(13) . . ?
C8B C7B H7BA 110.6(10) . . ?
C8B C7B H7BB 111.4(9) . . ?
C7B C8B H8BA 109.3(11) . . ?
C7B C8B H8BB 113.7(11) . . ?
C7B C8B H8BC 109.4(11) . . ?
H8BA C8B H8BB 108.2(15) . . ?
H8BA C8B H8BC 110.2(15) . . ?
H8BB C8B H8BC 106.1(16) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 115.85(6) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C5 H5A 105.6(9) . . ?
N1 C5 H5B 104.6(9) . . ?
H5A C5 H5B 106.0(12) . . ?
C6 C5 N1 116.03(6) . . ?
C6 C5 H5A 112.4(9) . . ?
C6 C5 H5B 111.4(9) . . ?
C5 C6 H6A 110.5(10) . . ?
C5 C6 H6B 112.2(9) . . ?
C5 C6 C7 109.00(7) . . ?
H6A C6 H6B 106.7(12) . . ?
C7 C6 H6A 108.5(9) . . ?
C7 C6 H6B 109.8(9) . . ?
C6 C7 H7A 110.2(9) . . ?
C6 C7 H7B 108.6(9) . . ?
H7A C7 H7B 106.2(13) . . ?
C8 C7 C6 111.70(8) . . ?
C8 C7 H7A 109.4(9) . . ?
C8 C7 H7B 110.6(9) . . ?
C7 C8 H8A 111.2(11) . . ?
C7 C8 H8B 112.6(11) . . ?
C7 C8 H8C 112.0(11) . . ?
H8A C8 H8B 108.4(15) . . ?
H8A C8 H8C 105.4(15) . . ?
H8B C8 H8C 106.9(15) . . ?
N1 C9 H9A 106.4(9) . . ?
N1 C9 H9B 105.6(9) . . ?
H9A C9 H9B 109.8(12) . . ?
C10 C9 N1 115.40(6) . . ?
C10 C9 H9A 109.1(9) . . ?
C10 C9 H9B 110.4(9) . . ?
C9 C10 H10A 108.4(9) . . ?
C9 C10 H10B 111.6(9) . . ?
C9 C10 C11 109.11(7) . . ?
H10A C10 H10B 108.2(13) . . ?
C11 C10 H10A 111.2(9) . . ?
C11 C10 H10B 108.3(9) . . ?
C10 C11 H11A 108.6(10) . . ?
C10 C11 H11B 109.1(9) . . ?
H11A C11 H11B 107.7(13) . . ?
C12 C11 C10 111.99(8) . . ?
C12 C11 H11A 109.0(9) . . ?
C12 C11 H11B 110.4(9) . . ?
C11 C12 H12A 112.3(12) . . ?
C11 C12 H12B 110.4(11) . . ?
C11 C12 H12C 112.0(11) . . ?
H12A C12 H12B 108.0(16) . . ?
H12A C12 H12C 106.4(16) . . ?
H12B C12 H12C 107.4(16) . . ?
N1 C13 H13A 104.4(9) . . ?
N1 C13 H13B 105.2(9) . . ?
N1 C13 C14 115.77(7) . . ?
H13A C13 H13B 106.4(12) . . ?
C14 C13 H13A 111.3(9) . . ?
C14 C13 H13B 113.0(9) . . ?
C13 C14 H14A 110.1(10) . . ?
C13 C14 H14B 112.6(10) . . ?
C13 C14 C15 109.22(7) . . ?
H14A C14 H14B 108.2(14) . . ?
C15 C14 H14A 109.2(10) . . ?
C15 C14 H14B 107.5(10) . . ?
C14 C15 H15A 109.1(9) . . ?
C14 C15 H15B 108.1(10) . . ?
H15A C15 H15B 105.4(14) . . ?
C16 C15 C14 113.45(9) . . ?
C16 C15 H15A 110.6(10) . . ?
C16 C15 H15B 109.8(10) . . ?
C15 C16 H16A 112.6(13) . . ?
C15 C16 H16B 111.5(13) . . ?
C15 C16 H16C 109.0(13) . . ?
H16A C16 H16B 108.4(17) . . ?
H16A C16 H16C 108.8(18) . . ?
H16B C16 H16C 106.4(18) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.95(8) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3AA 107.1 . . ?
C2 C3 H3AB 107.1 . . ?
C2 C3 H3B 102(3) . . ?
H3AA C3 H3AB 106.8 . . ?
C4 C3 C2 120.85(14) . . ?
C4 C3 H3AA 107.1 . . ?
C4 C3 H3AB 107.1 . . ?
C17 C3 C2 122.58(15) . . ?
C17 C3 H3B 102(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.67(8) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C5A C18 C19 115.84(8) . . ?
C5A C18 H18A 108.3 . . ?
C5A C18 H18B 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19A C20 H20D 109.5 . . ?
C19A C20 H20E 109.5 . . ?
C19A C20 H20F 109.5 . . ?
C20 C19A H19C 109.3 . . ?
C20 C19A H19D 109.3 . . ?
H19C C19A H19D 108.0 . . ?
C18A C19A C20 111.4(5) . . ?
C18A C19A H19C 109.3 . . ?
C18A C19A H19D 109.3 . . ?
C5A C18A H18C 110.1 . . ?
C5A C18A H18D 110.1 . . ?
C19A C18A C5A 107.9(6) . . ?
C19A C18A H18C 110.1 . . ?
C19A C18A H18D 110.1 . . ?
H18C C18A H18D 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A Ru1A 2.31074(11) 2_567 ?
Ru1A Br1A 2.65556(10) . ?
Ru1A O1A 2.0287(6) . ?
Ru1A O2A 2.0313(6) 2_567 ?
Ru1A O3A 2.0257(6) . ?
Ru1A O4A 2.0370(6) 2_567 ?
Ru1B Ru1B 2.30540(11) 2_656 ?
Ru1B Br1B 2.65929(9) . ?
Ru1B O1B 2.0237(6) . ?
Ru1B O2B 2.0321(6) 2_656 ?
Ru1B O3B 2.0302(6) . ?
Ru1B O4B 2.0337(6) 2_656 ?
O1A C1A 1.2697(9) . ?
O2A C1A 1.2702(9) . ?
O3A C5A 1.2695(9) . ?
O4A C5A 1.2711(9) . ?
O1B C1B 1.2716(9) . ?
O2B C1B 1.2744(9) . ?
O3B C5B 1.2695(9) . ?
O4B C5B 1.2702(9) . ?
N1 C1 1.5199(10) . ?
N1 C5 1.5203(10) . ?
N1 C9 1.5175(10) . ?
N1 C13 1.5138(10) . ?
C1A C2A 1.5064(11) . ?
C1B C2B 1.5048(11) . ?
C2A H2AA 0.956(16) . ?
C2A H2AB 0.977(15) . ?
C2A C3A 1.5265(12) . ?
C2B H2BA 0.986(15) . ?
C2B H2BB 0.960(15) . ?
C2B C3B 1.5272(13) . ?
C3A H3AC 0.969(17) . ?
C3A H3AD 0.966(16) . ?
C3A C4A 1.5193(17) . ?
C3B H3BA 0.970(17) . ?
C3B H3BB 0.987(16) . ?
C3B C4B 1.5221(17) . ?
C4A H4AA 0.98(2) . ?
C4A H4AB 0.99(2) . ?
C4A H4AC 0.97(2) . ?
C4B H4BA 1.00(2) . ?
C4B H4BB 0.90(2) . ?
C4B H4BC 0.92(2) . ?
C5A C18 1.5086(12) . ?
C5A C18A 1.551(7) . ?
C5B C6B 1.5090(10) . ?
C6B H6BA 0.968(14) . ?
C6B H6BB 0.948(14) . ?
C6B C7B 1.5205(11) . ?
C7B H7BA 0.957(16) . ?
C7B H7BB 1.013(15) . ?
C7B C8B 1.5259(13) . ?
C8B H8BA 0.985(18) . ?
C8B H8BB 0.919(19) . ?
C8B H8BC 0.946(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5178(11) . ?
C5 H5A 0.941(14) . ?
C5 H5B 0.934(15) . ?
C5 C6 1.5128(11) . ?
C6 H6A 0.923(15) . ?
C6 H6B 0.980(15) . ?
C6 C7 1.5335(12) . ?
C7 H7A 0.978(15) . ?
C7 H7B 0.969(16) . ?
C7 C8 1.5174(14) . ?
C8 H8A 0.961(18) . ?
C8 H8B 0.980(19) . ?
C8 H8C 0.983(18) . ?
C9 H9A 0.961(15) . ?
C9 H9B 0.938(14) . ?
C9 C10 1.5162(11) . ?
C10 H10A 0.936(12) . ?
C10 H10B 0.947(15) . ?
C10 C11 1.5204(12) . ?
C11 H11A 0.950(16) . ?
C11 H11B 0.962(15) . ?
C11 C12 1.5201(15) . ?
C12 H12A 0.957(19) . ?
C12 H12B 1.00(2) . ?
C12 H12C 1.002(19) . ?
C13 H13A 0.970(15) . ?
C13 H13B 0.954(15) . ?
C13 C14 1.5157(12) . ?
C14 H14A 0.905(16) . ?
C14 H14B 0.924(16) . ?
C14 C15 1.5309(13) . ?
C15 H15A 1.008(16) . ?
C15 H15B 0.936(16) . ?
C15 C16 1.5162(17) . ?
C16 H16A 0.98(2) . ?
C16 H16B 0.97(2) . ?
C16 H16C 0.93(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5272(14) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 C4 1.414(2) . ?
C3 C17 1.369(3) . ?
C3 H3B 1.03(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.5188(13) . ?
C19 C20 1.5253(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C20 C19A 1.566(7) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C18A 1.525(11) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A O1A C1A O2A -5.09(10) . . . . ?
Ru1A O1A C1A C2A 174.75(6) . . . . ?
Ru1A O2A C1A O1A 4.17(10) 2_567 . . . ?
Ru1A O2A C1A C2A -175.67(5) 2_567 . . . ?
Ru1A O3A C5A O4A 6.86(11) . . . . ?
Ru1A O3A C5A C18 -170.03(7) . . . . ?
Ru1A O3A C5A C18A 168.8(4) . . . . ?
Ru1A O4A C5A O3A -5.64(11) 2_567 . . . ?
Ru1A O4A C5A C18 171.13(8) 2_567 . . . ?
Ru1A O4A C5A C18A -169.5(3) 2_567 . . . ?
Ru1B O1B C1B O2B -3.31(10) . . . . ?
Ru1B O1B C1B C2B 177.32(6) . . . . ?
Ru1B O2B C1B O1B 2.75(10) 2_656 . . . ?
Ru1B O2B C1B C2B -177.88(6) 2_656 . . . ?
Ru1B O3B C5B O4B 5.88(10) . . . . ?
Ru1B O3B C5B C6B -171.03(5) . . . . ?
Ru1B O4B C5B O3B -4.76(10) 2_656 . . . ?
Ru1B O4B C5B C6B 172.15(5) 2_656 . . . ?
O1A C1A C2A C3A -44.66(11) . . . . ?
O2A C1A C2A C3A 135.18(8) . . . . ?
O3A C5A C18 C19 175.91(10) . . . . ?
O3A C5A C18A C19A 117.8(5) . . . . ?
O4A C5A C18 C19 -1.11(16) . . . . ?
O4A C5A C18A C19A -78.2(6) . . . . ?
O1B C1B C2B C3B -30.15(11) . . . . ?
O2B C1B C2B C3B 150.44(8) . . . . ?
O3B C5B C6B C7B -31.89(10) . . . . ?
O4B C5B C6B C7B 151.02(8) . . . . ?
N1 C1 C2 C3 178.93(10) . . . . ?
N1 C5 C6 C7 -173.24(7) . . . . ?
N1 C9 C10 C11 -179.20(7) . . . . ?
N1 C13 C14 C15 -174.35(7) . . . . ?
C1A C2A C3A C4A -61.02(12) . . . . ?
C1B C2B C3B C4B -62.75(12) . . . . ?
C5B C6B C7B C8B 174.60(8) . . . . ?
C1 N1 C5 C6 61.11(8) . . . . ?
C1 N1 C9 C10 177.93(7) . . . . ?
C1 N1 C13 C14 -57.21(9) . . . . ?
C1 C2 C3 C4 -56.48(18) . . . . ?
C1 C2 C3 C17 40.5(2) . . . . ?
C5 N1 C1 C2 58.55(9) . . . . ?
C5 N1 C9 C10 -60.50(9) . . . . ?
C5 N1 C13 C14 -178.89(7) . . . . ?
C5 C6 C7 C8 -176.68(7) . . . . ?
C9 N1 C1 C2 179.94(7) . . . . ?
C9 N1 C5 C6 -56.38(8) . . . . ?
C9 N1 C13 C14 59.79(9) . . . . ?
C9 C10 C11 C12 -177.08(8) . . . . ?
C13 N1 C1 C2 -59.26(9) . . . . ?
C13 N1 C5 C6 -177.53(6) . . . . ?
C13 N1 C9 C10 57.10(9) . . . . ?
C13 C14 C15 C16 73.21(12) . . . . ?
C20 C19 C18 C5A -171.90(10) . . . . ?
C20 C19A C18A C5A 170.7(5) . . . . ?
